ALFAAESAR-ZINC02556339

MMsINC code: MMs00023597

• Type: Ionized
• Formula: C₆H₁₆NO₂+
• SMILES: O(C(OC)CCC[NH3+])C
• InChI: InChI=1/C6H15NO2/c1-8-6(9-2)4-3-5-7/h6H,3-5,7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=9.65765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: 0.17294
• SlogP: -0.3726
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655119
• Sterimol/B1: 2.28474
• Sterimol/B2: 2.58364
• Sterimol/B3: 2.78398
• Sterimol/B4: 5.30948
• Sterimol/L: 11.5971

Surface and Volume Properties

• Accessible surface: 355.492
• Positive charged surface: 331.243
• Negative charged surface: 24.2491
• Volume: 151.125
• Hydrophobic surface: 256.719
• Hydrophilic surface: 98.773

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1